2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one

C19H20N6O3S — CID 163567456

IUPAC2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1ccc(Cc2cc(Nc3ccccc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)n1
InChIInChI=1S/C19H20N6O3S/c1-24-9-8-12(22-24)10-13-11-15(17-18(20-13)23-25(2)19(17)26)21-14-6-4-5-7-16(14)29(3,27)28/h4-9,11H,10H2,1-3H3,(H2,20,21,23)
InChIKeyGZOSSXUUVITTLS-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.73
Rot. Bonds5

About 2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one

2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 163567456) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID163567456
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCn1ccc(Cc2cc(Nc3ccccc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)n1
InChIInChI=1S/C19H20N6O3S/c1-24-9-8-12(22-24)10-13-11-15(17-18(20-13)23-25(2)19(17)26)21-14-6-4-5-7-16(14)29(3,27)28/h4-9,11H,10H2,1-3H3,(H2,20,21,23)
InChIKeyGZOSSXUUVITTLS-UHFFFAOYSA-N
XLogP1.73
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Related Compounds

6-[(6-cyclopropyl-2-pyridinyl)amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438980
6-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134439032
6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438612
6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane
CID 142329931
4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438858
2-N,8-N-bis(2-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine
CID 67479025
N-[4-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 166843908
N-methyl-2-[(1-methylpyrazol-3-yl)amino]benzenesulfonamide
CID 79779613
2-[2-(1-methylpyrazol-3-yl)ethylamino]benzenesulfonamide
CID 106105497
2-ethylsulfonyl-N-[2-(1-methylpyrazol-3-yl)ethyl]aniline
CID 102846547
6-[[2-methyl-4-(2-methylsulfinylanilino)-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
CID 166647493
4,6-dichloro-N-(2-methylsulfonylphenyl)-1,3,5-triazin-2-amine
CID 59284574

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one (CID 163567456) is 2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one is Cn1ccc(Cc2cc(Nc3ccccc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)n1.
What is the InChIKey of 2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is GZOSSXUUVITTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-24-9-8-12(22-24)10-13-11-15(17-18(20-13)23-25(2)19(17)26)21-14-6-4-5-7-16(14)29(3,27)28/h4-9,11H,10H2,1-3H3,(H2,20,21,23).
What are the key properties of 2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one?
2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 412.48 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 163567456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).